2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C30H24N2O4S — CID 18894883

About 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18894883) has the molecular formula C30H24N2O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18894883
• Molecular Formula: C30H24N2O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(=O)Nc1cccc(SCC(=O)N2c3ccccc3CCc3ccccc32)c1
• InChI: InChI=1S/C30H24N2O4S/c33-28(32-26-14-5-1-8-20(26)16-17-21-9-2-6-15-27(21)32)19-37-23-11-7-10-22(18-23)31-29(34)24-12-3-4-13-25(24)30(35)36/h1-15,18H,16-17,19H2,(H,31,34)(H,35,36)
• InChIKey: KTRZVXUAMPCJPZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18894883) is 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc(SCC(=O)N2c3ccccc3CCc3ccccc32)c1.

What is the InChIKey of 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is KTRZVXUAMPCJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4S/c33-28(32-26-14-5-1-8-20(26)16-17-21-9-2-6-15-27(21)32)19-37-23-11-7-10-22(18-23)31-29(34)24-12-3-4-13-25(24)30(35)36/h1-15,18H,16-17,19H2,(H,31,34)(H,35,36).

What are the key properties of 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 508.60 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18894883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).